2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)

C29H50N4O10S — CID 173301297

About 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)

2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium) (PubChem CID 173301297) has the molecular formula C29H50N4O10S and a molecular weight of 646.80 g/mol. Its IUPAC name is 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium).

Molecular Properties

• Compound Name: 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)
• PubChem CID: 173301297
• Molecular Formula: C29H50N4O10S
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.32
• IUPAC Name: 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)
• SMILES: C=C(C)C(=O)OCC[N+](C)(C)C.C=C(C)C(=O)OCC[N+](C)(C)C.C=C(C)C(=O)[O-].C=CC#N.C=CC#N.COS(=O)(=O)[O-]
• InChI: InChI=1S/2C9H18NO2.C4H6O2.2C3H3N.CH4O4S/c2*1-8(2)9(11)12-7-6-10(3,4)5;1-3(2)4(5)6;2*1-2-3-4;1-5-6(2,3)4/h2*1,6-7H2,2-5H3;1H2,2H3,(H,5,6);2*2H,1H2;1H3,(H,2,3,4)/q2*+1;;;;/p-2
• InChIKey: GUZKQVHGHVPBQT-UHFFFAOYSA-L
• XLogP: 1.42
• TPSA: 206.74 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)?

The IUPAC name of 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium) (CID 173301297) is 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium).

What is the SMILES notation for 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)?

The canonical SMILES for 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium) is C=C(C)C(=O)OCC[N+](C)(C)C.C=C(C)C(=O)OCC[N+](C)(C)C.C=C(C)C(=O)[O-].C=CC#N.C=CC#N.COS(=O)(=O)[O-].

What is the InChIKey of 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)?

The InChIKey is GUZKQVHGHVPBQT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H18NO2.C4H6O2.2C3H3N.CH4O4S/c2*1-8(2)9(11)12-7-6-10(3,4)5;1-3(2)4(5)6;2*1-2-3-4;1-5-6(2,3)4/h2*1,6-7H2,2-5H3;1H2,2H3,(H,5,6);2*2H,1H2;1H3,(H,2,3,4)/q2*+1;;;;/p-2.

What are the key properties of 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium)?

2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium) has a molecular weight of 646.80 g/mol, XLogP of 1.42, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylprop-2-enoate;methyl sulfate;bis(prop-2-enenitrile);bis(trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium) is sourced from PubChem (CID 173301297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).